ChemSpider 2D Image | 6-Chloro-1,2,3-benzothiadiazole | C6H3ClN2S

6-Chloro-1,2,3-benzothiadiazole

  • Molecular FormulaC6H3ClN2S
  • Average mass170.619 Da
  • Monoisotopic mass169.970551 Da
  • ChemSpider ID161306

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,3-Benzothiadiazole, 6-chloro- [ACD/Index Name]
6-Chlor-1,2,3-benzothiadiazol [German] [ACD/IUPAC Name]
6-Chloro-1,2,3-benzothiadiazole [ACD/IUPAC Name]
6-Chloro-1,2,3-benzothiadiazole [French] [ACD/IUPAC Name]
1,2,3-BENZOTHIADIAZOLE,6-CHLORO-
23644-01-1 [RN]
27114-02-9 [RN]
3-chloro-9-thia-7,8-diazabicyclo[4.3.0]nona-2,4,7,10-tetraene
6-Chlorobenzo[d][1,2,3]thiadiazole
MFCD07778351

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 262.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 112.3±25.1 °C
Index of Refraction: 1.710
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.65
ACD/KOC (pH 5.5): 458.34
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.65
ACD/KOC (pH 7.4): 458.34
Polar Surface Area: 54 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 111.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00013  (Modified Grain method)
    Subcooled liquid VP: 0.000799 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1212
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1395.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.408E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -4.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4839
   Biowin2 (Non-Linear Model)     :   0.1932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6155  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2354
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.107 Pa (0.000799 mm Hg)
  Log Koa (Koawin est  ): 6.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-005 
       Octanol/air (Koa) model:  4.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  3.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9242 E-12 cm3/molecule-sec
      Half-Life =     2.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.9
      Log Koc:  2.243 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.835 (BCF = 6.837)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      608.3  hours   (25.35 days)
    Half-Life from Model Lake :       6745  hours   (281.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            52.1         1000       
   Water     30.2            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 848 hr

Click to predict properties on the Chemicalize site


Advertisement